N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

C20H19FN2O3S — CID 43042263

IUPACN-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C20H19FN2O3S/c1-2-15-7-6-8-17(13-15)22-20(24)16-9-10-18(21)19(14-16)27(25,26)23-11-4-3-5-12-23/h1,6-10,13-14H,3-5,11-12H2,(H,22,24)
InChIKeyZZNBUHONQZOAFM-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.23
Rot. Bonds4

About N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 43042263) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
PubChem CID43042263
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC NameN-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C20H19FN2O3S/c1-2-15-7-6-8-17(13-15)22-20(24)16-9-10-18(21)19(14-16)27(25,26)23-11-4-3-5-12-23/h1,6-10,13-14H,3-5,11-12H2,(H,22,24)
InChIKeyZZNBUHONQZOAFM-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
1-(2,5-difluorophenyl)sulfonyl-N-(3-ethynylphenyl)piperidine-4-carboxamide
CID 55514825
N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 39500774
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
4-bromo-N-(3-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1101775
4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46424018
N-(3-chlorophenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349213
4-fluoro-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647831
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (CID 43042263) is N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is C#Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is ZZNBUHONQZOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-2-15-7-6-8-17(13-15)22-20(24)16-9-10-18(21)19(14-16)27(25,26)23-11-4-3-5-12-23/h1,6-10,13-14H,3-5,11-12H2,(H,22,24).
What are the key properties of N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 386.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43042263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).